2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile

C20H16N4O2S — CID 23861067

IUPAC2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
SMILESCCCc1ccc(C#N)c(SC2CC(=O)N(c3ccc(C#N)cc3)C2=O)n1
InChIInChI=1S/C20H16N4O2S/c1-2-3-15-7-6-14(12-22)19(23-15)27-17-10-18(25)24(20(17)26)16-8-4-13(11-21)5-9-16/h4-9,17H,2-3,10H2,1H3
InChIKeyJERREKDPZFANDX-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.20
Rot. Bonds5

About 2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile

2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile (PubChem CID 23861067) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
PubChem CID23861067
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
SMILESCCCc1ccc(C#N)c(SC2CC(=O)N(c3ccc(C#N)cc3)C2=O)n1
InChIInChI=1S/C20H16N4O2S/c1-2-3-15-7-6-14(12-22)19(23-15)27-17-10-18(25)24(20(17)26)16-8-4-13(11-21)5-9-16/h4-9,17H,2-3,10H2,1H3
InChIKeyJERREKDPZFANDX-UHFFFAOYSA-N
XLogP3.20
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 1070846
2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 23917057
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169487
2-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 1070835
6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile
CID 18893827
2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 1070849
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 1230314
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 1230316
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 4570698
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-6-phenylpyridine-3-carbonitrile
CID 6737903
ethyl 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23861060
2-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 41210544

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile?
The IUPAC name of 2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile (CID 23861067) is 2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile?
The canonical SMILES for 2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile is CCCc1ccc(C#N)c(SC2CC(=O)N(c3ccc(C#N)cc3)C2=O)n1.
What is the InChIKey of 2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile?
The InChIKey is JERREKDPZFANDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-2-3-15-7-6-14(12-22)19(23-15)27-17-10-18(25)24(20(17)26)16-8-4-13(11-21)5-9-16/h4-9,17H,2-3,10H2,1H3.
What are the key properties of 2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile?
2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile has a molecular weight of 376.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23861067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).